Crystallography Open Database

Information card for entry 4346546

Preview

Coordinates	4346546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H43 B F4 Fe Ni O2 P2 S2
Calculated formula	C39 H43 B F4 Fe Ni O2 P2 S2
SMILES	[Ni]123456([Fe]78([P](CC[P]7(c7ccccc7)c7ccccc7)(c7ccccc7)c7ccccc7)([S]1CCC[S]28)C#[O])[cH]1[cH]3[cH]4[cH]6[cH]51.O1CCCC1.[B](F)(F)(F)[F-]
Title of publication	Models of the Ni-L and Ni-SIa States of the [NiFe]-Hydrogenase Active Site.
Authors of publication	Chambers, Geoffrey M.; Huynh, Mioy T.; Li, Yulong; Hammes-Schiffer, Sharon; Rauchfuss, Thomas B.; Reijerse, Edward; Lubitz, Wolfgang
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	2
Pages of publication	419 - 431
a	13.8768 ± 0.0005 Å
b	14.4157 ± 0.0005 Å
c	18.7392 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3748.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	9
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231833 (current)	2019-11-23	cif/ Adding structures of 4346546, 4346547, 4346548, 4346549, 4346550, 4346551 via cif-deposit CGI script.	4346546.cif